4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline

C21H20FN3O2S — CID 19605475

IUPAC4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)c2cc(-c3ccccc3F)nc(N3CCCC3)c2)cc1
InChIInChI=1S/C21H20FN3O2S/c22-19-6-2-1-5-18(19)20-13-17(14-21(24-20)25-11-3-4-12-25)28(26,27)16-9-7-15(23)8-10-16/h1-2,5-10,13-14H,3-4,11-12,23H2
InChIKeyHJTOFIQUJOJFOS-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.90
Rot. Bonds4

About 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline

4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline (PubChem CID 19605475) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline.

Molecular Properties

Compound Name4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline
PubChem CID19605475
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)c2cc(-c3ccccc3F)nc(N3CCCC3)c2)cc1
InChIInChI=1S/C21H20FN3O2S/c22-19-6-2-1-5-18(19)20-13-17(14-21(24-20)25-11-3-4-12-25)28(26,27)16-9-7-15(23)8-10-16/h1-2,5-10,13-14H,3-4,11-12,23H2
InChIKeyHJTOFIQUJOJFOS-UHFFFAOYSA-N
XLogP3.90
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline?
The IUPAC name of 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline (CID 19605475) is 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline.
What is the SMILES notation for 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline?
The canonical SMILES for 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline is Nc1ccc(S(=O)(=O)c2cc(-c3ccccc3F)nc(N3CCCC3)c2)cc1.
What is the InChIKey of 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline?
The InChIKey is HJTOFIQUJOJFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c22-19-6-2-1-5-18(19)20-13-17(14-21(24-20)25-11-3-4-12-25)28(26,27)16-9-7-15(23)8-10-16/h1-2,5-10,13-14H,3-4,11-12,23H2.
What are the key properties of 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline?
4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline has a molecular weight of 397.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-fluorophenyl)-6-pyrrolidin-1-yl-4-pyridinyl]sulfonyl]aniline is sourced from PubChem (CID 19605475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).